Zhang Lab

National University of Singapore

Home Research COVID-19 Services Publications People Teaching Job Opening News Forum Lab Only

Online Services

●I-TASSER ●I-TASSER-MTD ●C-I-TASSER ●CR-I-TASSER ●QUARK ●C-QUARK ●LOMETS ●MUSTER ●CEthreader ●SEGMER ●DeepFold ●DeepFoldRNA ●FoldDesign ●COFACTOR ●COACH ●MetaGO ●TripletGO ●IonCom ●FG-MD ●ModRefiner ●REMO ●DEMO ●DEMO-EM ●SPRING ●COTH ●Threpp ●PEPPI ●BSpred ●ANGLOR ●EDock ●BSP-SLIM ●SAXSTER ●FUpred ●ThreaDom ●ThreaDomEx ●EvoDesign ●BindProf ●BindProfX ●SSIPe ●GPCR-I-TASSER ●MAGELLAN ●ResQ ●STRUM ●DAMpred

●TM-score ●TM-align ●US-align ●MM-align ●RNA-align ●NW-align ●LS-align ●EDTSurf ●MVP ●MVP-Fit ●SPICKER ●HAAD ●PSSpred ●3DRobot ●MR-REX ●I-TASSER-MR ●SVMSEQ ●NeBcon ●ResPRE ●TripletRes ●DeepPotential ●WDL-RF ●ATPbind ●DockRMSD ●DeepMSA ●FASPR ●EM-Refiner ●GPU-I-TASSER

●BioLiP ●E. coli ●GLASS ●GPCR-HGmod ●GPCR-RD ●GPCR-EXP ●Tara-3D ●TM-fold ●DECOYS ●POTENTIAL ●RW/RWplus ●EvoEF ●HPSF ●THE-DB ●ADDRESS ●Alpaca-Antibody ●CASP7 ●CASP8 ●CASP9 ●CASP10 ●CASP11 ●CASP12 ●CASP13 ●CASP14

GLASS

You can:

Go to the GPCR, ligand, or experimental data tables.
Go to the experimental data table for text mining information in PubMed ID column.
Go to the GPCR page and check other ligands which interact with it.
Go to the ligand page and check other GPCRs which it interacts with.
Go back to previous page.

GPCR

Name	5-hydroxytryptamine receptor 1A
Species	Homo sapiens (Human)
Gene	HTR1A
Synonym	5-HT-1A 5-HT1A serotonin receptor 1A 5-HT1A receptor 5-hydroxytryptamine (serotonin) receptor 1A, G protein-coupled Gpcr18 ADRB2RL1 ADRBRL1 G-21 [ Show all ]
Disease	Urinary incontinence Generalized anxiety disorder Generalized anxiety disorder; Social phobia Hypertension Hypoactive sexual desire disorder Major depressive disorder Major depressive disorder; Episode; Anxiety Migraine Mood disorder Pain Parkinson's disease Premature ejaculation Psychiatric disorder Psychotic disorders Schizoaffective disorder; Schizophrenia Severe mood disorders Unspecified Female sexual dysfunction Eating disorder Schizophrenia Alzheimer disease Alzheimer disease; Peripheral sensory neuropathies; Lateral sclerosis Bulimia nervosa; Severe mood disorders Cervical dystonia; Spasm Cognitive disorders Anxiety disorder Depression Coronary artery disease [ Show all ]
Length	422
Amino acid sequence	MDVLSPGQGNNTTSPPAPFETGGNTTGISDVTVSYQVITSLLLGTLIFCAVLGNACVVAAIALERSLQNVANYLIGSLAVTDLMVSVLVLPMAALYQVLNKWTLGQVTCDLFIALDVLCCTSSILHLCAIALDRYWAITDPIDYVNKRTPRRAAALISLTWLIGFLISIPPMLGWRTPEDRSDPDACTISKDHGYTIYSTFGAFYIPLLLMLVLYGRIFRAARFRIRKTVKKVEKTGADTRHGASPAPQPKKSVNGESGSRNWRLGVESKAGGALCANGAVRQGDDGAALEVIEVHRVGNSKEHLPLPSEAGPTPCAPASFERKNERNAEAKRKMALARERKTVKTLGIIMGTFILCWLPFFIVALVLPFCESSCHMPTLLGAIINWLGYSNSLLNPVIYAYFNKDFQNAFKKIIKCKFCRQ
UniProt	P08908
Protein Data Bank	N/A
GPCR-HGmod model	P08908
3D structure model	This predicted structure model is from GPCR-EXP P08908.
BioLiP	N/A
Therapeutic Target Database	T78709
ChEMBL	CHEMBL214
IUPHAR	1
DrugBank	BE0000291

Ligand

Name	thioridazine
Molecular formula	C21H26N2S2
IUPAC name	10-[2-(1-methylpiperidin-2-yl)ethyl]-2-methylsulfanylphenothiazine
Molecular weight	370.573
Hydrogen bond acceptor	4
Hydrogen bond donor	0
XlogP	5.9
Synonyms	10H-Phenothiazine, 10-(2-(1-methyl-2-piperidinyl)ethyl)-2-(methylthio)- Mellaril-S 3-Methylmercapto-N-(2'-(N-methyl-2-piperidyl)ethyl)phenothiazine Melleryl AB00053553_18 NCGC00016059-10 BCP19922 Novoridazine (TN) C21H26N2S2 Prestwick2_000078 D0U1OE SPBio_001483 DTXSID6023656 Thioridazin KBio2_001546 KBioGR_000791 10-[2-(1-Methyl-2-piperidinyl)ethyl]-2-(methylsulfanyl)-10H-phenothiazine # Mallorol Thioridazine, prolongatum Tioridazina Meleril 1452-EP2272537A2 Mellerets 57129-06-3 NCGC00016059-04 AKOS016000682 NCGC00016059-14 BPBio1_000325 Orsanil CHEBI:9566 SBI-0051219.P004 DivK1c_000066 Spectrum3_000585 HMS2090J04 Thioridazine Hcl Intensol KBio2_004876 (Thioridazine)10-[2-(1-Methyl-piperidin-2-yl)-ethyl]-2-methylsulfanyl-10H-phenothiazine KBioSS_002310 10-[2-(1-Methyl-piperidin-2-yl)-ethyl]-2-methylsulfanyl-10H-phenothiazine (thioridazine) Thioril (TN) Tox21_110294_1 10-[2-(1-methylpiperidin-2-yl)ethyl]-2-methylsulfanylphenothiazine Mellaril (Salt/Mix) 2-Methylmercapto-10-(2-(N-methyl-2-piperidyl)ethyl)phenothiazine Melleril AB00053553-16 NCGC00016059-08 API0003283 NINDS_000066 BSPBio_000295 Prestwick0_000078 cMAP_000015 SCHEMBL9566 DSSTox_GSID_23656 Spectrum_001066 KB-217584 KBio3_001530 10-(2-(1-Methylpiperidin-2-yl)ethyl)-2-(methylthio)-10H-phenothiazine Lopac0_001252 Thioridazine [USAN:INN:BAN] Thoridazine hydrochloride Malloryl 10H-Phenothiazine, 10-[2-(1-methyl-2-piperidinyl)ethyl]-2-(methylthio)- Mellaril-S (TN) 50-52-2 Metlaril AC1L1KDN NCGC00016059-11 BDBM50002338 NS-835 CAS-50-52-2 Prestwick3_000078 SPBio_002216 EINECS 200-044-2 KBio2_002308 (+-)-Thioridazine KBioGR_002308 10-[2-(1-methyl-2-piperidyl)ethyl]-2-methylsulfanyl-phenothiazine Thioridazinum Tioridazina [INN-Spanish] Mellaril 1452-EP2275420A1 Mellerette 6960AB NCGC00016059-05 Aldazine NCGC00089809-02 BPBio1_001175 Phenothiazine, 10-((1-methyl-2-piperidyl)ethyl)-2-(methylthio)- SC-19270 dl-Thioridazine Spectrum4_000356 HSDB 3189 KBio2_006682 KLBQZWRITKRQQV-UHFFFAOYSA-N 10-[2-(1-methylpiperidin-2-yl)ethyl]-2-(methylsulfanyl)-10H-phenothiazine TP-21 Thioridazine prolongatum Thioxidazine Mellaril (TN) 242T875 Melleril (liquid) AB00053553_17 NCGC00016059-09 AX8153985 Novoridazine BSPBio_002030 Prestwick1_000078 D00373 Sonapax DSSTox_RID_77130 Stalleril KBio1_000066 KBio3_002788 10-[2-(1-Methyl-2-piperidinyl)ethyl]-2-(methylsulfanyl)-10H-phenothiazine LS-105605 Thioridazine [USAN:USP:INN:BAN] Tioridazin MCULE-7796139302 10H-Phenothiazine, 10-[2-(1-methyl-2-piperidyl)ethyl]-2-methylthio- Mellarit NCGC00016059-03 AI3-51923 NCGC00016059-13 Biomol-NT_000017 NSC186060 CCG-205326 Ridazine DB00679 Spectrum2_001332 GTPL100 Thioridazine (USP/INN) KBio2_004114 (.+/-.)-Thioridazine KBioSS_001546 10-[2-(1-methyl-piperidin-2-yl)-ethyl]-2-methylsulfanyl-10h-phenothiazine Thioridazinum [INN-Latin] Tox21_110294 10-[2-(1-methylpiperidin-2-yl)ethyl]-2-(methylthio)-10H-phenothiazine Mellaril (Hydrochloride) 1452-EP2298776A1 Melleretten AB00053553 NCGC00016059-07 AN-41562 NCGC00089809-03 BRD-A84481105-003-17-2 Phenothiazine, 10-[2-(1-methyl-2-piperidyl)ethyl]-2-(methylthio)- CHEMBL479 SCHEMBL12434241 DSSTox_CID_3656 Spectrum5_001062 IDI1_000066 KBio2_007444 10-(2-(1-Methyl-2-piperidyl)ethyl)-2-(methylthio)phenothiazine L001321 Thioridazine solution, 1.0 mg/mL in methanol, ampule of 1 mL, certified reference material Thiozine [ Show all ]
Inchi Key	KLBQZWRITKRQQV-UHFFFAOYSA-N
Inchi ID	InChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3
PubChem CID	5452
ChEMBL	CHEMBL479
IUPHAR	100
BindingDB	50002338
DrugBank	DB00679
Structure SDF download
Lipinski's druglikeness	This ligand has a partition coefficient log P greater than 5.

Experimental Data

Parameter	Value	Reference	Database source
Ki	79.4328 nM	PMID9760039	IUPHAR
Ki	108.0 nM	http://pdsp.med.unc.edu/pdsp.php	PDSP
Ki	180.7 nM	PMID12629531	PDSP,BindingDB

zhanglabzhanggroup.org | +65-6601-1241 | Computing 1, 13 Computing Drive, Singapore 117417